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TiPd7Pt4

Alexandria ALEX

Alex-ID: agm003664588 · 空间群: C2/m (#12)

基础信息

化学式
TiPd7Pt4
Alex-ID
agm003664588
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
199.89
ų
晶胞参数 a
4.7801
Å
晶胞参数 b
8.8629
Å
晶胞参数 c
5.4520
Å
α 角
83.97
°
β 角
64.00
°
γ 角
74.36
°

组成

元素组成(原子分数)
组成信息
化学式
TiPd7Pt4
Ti
1.00 · 8.3%
Pd
7.00 · 58.3%
Pt
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.3883
eV/atom
形成能
0.0881
eV/atom
校正后总能量
-67.5398
eV
原始总能量
-67.5398
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
15.6246
总磁矩
0.1674
μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

Ti(Pd3Pt)2 TiPd2Pt5 Pd

计算时间

2022-04-20 16:07:45.060858

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003664588).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003664588
data_agm003664588
_cell_length_a     4.78013
_cell_length_b     8.86294
_cell_length_c     5.45201
_cell_angle_alpha  83.96939
_cell_angle_beta   63.99929
_cell_angle_gamma  74.35540
_cell_volume       199.88774
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.80690 0.92285 0.46336 1.00000
  Pd2 Pd 0.19310 0.07715 0.53664 1.00000
  Pd3 Pd 0.03551 0.62016 0.30882 1.00000
  Pd4 Pd 0.96449 0.37984 0.69118 1.00000
  Pd5 Pd 0.34144 0.54330 0.77383 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.65856 0.45670 0.22617 1.00000
  Pt1 Pt 0.58297 0.23148 0.60259 1.00000
  Pt2 Pt 0.41703 0.76852 0.39741 1.00000
  Pt3 Pt 0.72524 0.69426 0.85526 1.00000
  Pt4 Pt 0.27476 0.30574 0.14474 1.00000
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